2-chloro-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one

• ChemBase ID: 72357
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N1(C(=O)C(Cl)C)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)C(Cl)C
• InChI: InChI=1S/C11H12ClNO/c1-8(12)11(14)13-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3
• InChIKey: DLXVQAFCFXWGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydroindol-1-yl)propan-1-one
• Synonyms: 1-(2-Chloropropanoyl)indoline

Database IDs

• MDL Number: MFCD05263162
• PubChem SID: 162037367
• PubChem CID: 3865646

CALCULATED PROPERTIES

• Acid pKa: 17.764717
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2210188
• LogD (pH = 7.4): 2.2210188
• Log P: 2.2210188
• Molar Refractivity: 56.5936 cm^3
• Polarizability: 21.825514 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.504

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%